2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide

C12H21F3N2O3S — CID 79792531

IUPAC2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide
SMILESCCCCN(C(=O)C(C)(N)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21F3N2O3S/c1-3-4-6-17(9-5-7-21(19,20)8-9)10(18)11(2,16)12(13,14)15/h9H,3-8,16H2,1-2H3
InChIKeyHLZLXWMHIAVDQV-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.08
Rot. Bonds5

About 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide

2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide (PubChem CID 79792531) has the molecular formula C12H21F3N2O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide
PubChem CID79792531
Molecular FormulaC12H21F3N2O3S
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC Name2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide
SMILESCCCCN(C(=O)C(C)(N)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21F3N2O3S/c1-3-4-6-17(9-5-7-21(19,20)8-9)10(18)11(2,16)12(13,14)15/h9H,3-8,16H2,1-2H3
InChIKeyHLZLXWMHIAVDQV-UHFFFAOYSA-N
XLogP1.08
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide?
The IUPAC name of 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide (CID 79792531) is 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide?
The canonical SMILES for 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide is CCCCN(C(=O)C(C)(N)C(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide?
The InChIKey is HLZLXWMHIAVDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3S/c1-3-4-6-17(9-5-7-21(19,20)8-9)10(18)11(2,16)12(13,14)15/h9H,3-8,16H2,1-2H3.
What are the key properties of 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide?
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide has a molecular weight of 330.37 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-methylpropanamide is sourced from PubChem (CID 79792531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).